2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid

C31H22F2N6O4S — CID 135341094

IUPAC2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccc(NC(=S)Nc4ccc(-c5nc6ccc(CC(=O)O)cc6[nH]5)cc4F)c(F)c3)[nH]c2c1
InChIInChI=1S/C31H22F2N6O4S/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44)
InChIKeyRZIRONMNNSSKPK-UHFFFAOYSA-N
MW612.62 g/mol
LogP6.11
Rot. Bonds8

About 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid

2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid (PubChem CID 135341094) has the molecular formula C31H22F2N6O4S and a molecular weight of 612.62 g/mol. Its IUPAC name is 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
PubChem CID135341094
Molecular FormulaC31H22F2N6O4S
Molecular Weight612.62 g/mol
Exact Mass612.14
IUPAC Name2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nc(-c3ccc(NC(=S)Nc4ccc(-c5nc6ccc(CC(=O)O)cc6[nH]5)cc4F)c(F)c3)[nH]c2c1
InChIInChI=1S/C31H22F2N6O4S/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44)
InChIKeyRZIRONMNNSSKPK-UHFFFAOYSA-N
XLogP6.11
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid (CID 135341094) is 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid is O=C(O)Cc1ccc2nc(-c3ccc(NC(=S)Nc4ccc(-c5nc6ccc(CC(=O)O)cc6[nH]5)cc4F)c(F)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
The InChIKey is RZIRONMNNSSKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N6O4S/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44).
What are the key properties of 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid?
2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid has a molecular weight of 612.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 135341094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).